Charged fullerene isomers optimized by xTB

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富勒烯异构体优化

分子结构计算

数据链接：

https://figshare.com/articles/dataset/Charged_fullerene_isomers_optimized_by_xTB/20153588 数据链接链接失效反馈

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资源简介：

Charged fullerene isomers C20-C70 optimized by xTB *xTB(https://github.com/grimme-lab/xtb)

创建时间：

2022-07-09

Diatomic-py: A Python module for calculating the rotational and hyperfine structure of 1Σ molecules

分子结构计算

量子物理

We present a computer program to calculate the quantised rotational and hyperfine energy levels of 1Σ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. O

doi.org60

ttt.png

分子结构计算

光谱分析

Two favourable computed structures of N -methylacetamide (NMA) trimer which have been overlooked in previous studies, because they are stabilized by London dispersion interactions in addition to

DataCite Commons2020-09-03 更新40

Supplementary information files for A family of bis-naphthyl C2-symmetric and asymmetric clefts: Synthesis, solid state structure and calculation of the interplanar angle

有机合成

分子结构计算

Supplementary files for article A family of bis-naphthyl C2-symmetric and asymmetric clefts: Synthesis, solid state structure and calculation of the interplanar angle The synthesis of a new family

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Intramolecular H···H Interactions for the Crystal Structures of [4-(( E )-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-(( E )-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives

分子结构计算

密度泛函理论

The crystal and molecular structures of [4-((E)-but-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate (BDMP) and [4-((E)-pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate (PDMP) are investigate

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Gaussian Job Archive for C42H46N6O6

计算化学模拟

分子结构计算

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

NIAID Data Ecosystem40